CAS: 88145-89-5; 6-Bromoquinazoline-2,4(1H,3H)-Dione

• 英文名称6-Bromoquinazoline-2,4(1H,3H)-Dione
• 中文名称6-溴喹唑啉-2,4-二酮
• IUPAC名称6-bromoquinazoline-2,4(1H,3H)-dione
• 其它别名6-溴-喹唑啉-2,4-二酮; 6-Bromoquinazoline-2,4-Dione
• CAS编号88145-89-5
• MFCD编号:MFCD00462868
• EINECS号:689-305-3
• 分子式:C8H5BrN2O2分子量:241.04
• 产品CID: 1890668
• 产品分类有机原料→分子砌块→芳杂环类化合物→喹唑啉类化合物

• 相似结构搜索
• InChIKey: JZDVFUAHGLJVQG-UHFFFAOYSA-N
• InChI=1S/C8H5BrN2O2/c9-4-1-2-6-5(3-4)7(12)11-8(13)10-6/h1-3H,(H2,10,11,12,13)
• 计算化学: 氢键受体数2.0氢键供体数2.0可旋转键数*

物理性质

• 熔点>300°C
• 密度1.8±0.1 g/cm3
• pKa:10.37±0.20(预测)
• PSA:65.72
• LogP:0.9789
• 折射率1.623
• 外观形态类白色固体
• 储存条件惰性气氛,室温

MSDS等安全信息

• GHS象形图
• GHS符号GHS07;
  注释: Exclamation mark
• 危险类别特定目标器官毒性 - 单次接触 类别3
  皮肤腐蚀/刺激 类别2
  严重眼刺激 类别2
  严重眼刺激 类别2A
• 警示词Warning(警告)
• 危险描述H335 |可能引起呼吸道刺激.
  H315 |造成皮肤刺激.
  H319 |造成严重眼刺激.
• 防范说明P261-P264-P270-P271-P280-P302+P352-P304+P340-P305+P351+P338-P330-P362+P364-P403+P233-P405-P501
• 危险等级IRRITANT
• UN编号UN2811
• 危险品标志Xi,Xn
• 安全声明H303May be harmful if swallowed+H313Skin contact may be harmful+H333Inhalation may be harmful to the body
• 危险类别码22

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合成工艺路线路线简述

• 2143474-67-1 = 88145-89-5
  反应条件:1.1 Reagents: Ammonia Solvents: Methanol; 2 H,Rt; 3 H,Reflux
  标题:Discovery And In Vivo Effects Of Novel Human Natriuretic Peptide Receptor A (Npr-A) Agonists With Improved Activity For Rat Npr-A
  作者:Iwaki,Takehiko; Et Al
  参考文献:Bioorganic & Medicinal Chemistry 日期:2017 卷标:25(24) 页码:6680-6694]
  
  2143474-67-1 = 88145-89-5
  反应条件:1.1 Reagents: Ammonia Solvents: Methanol; 2 H,Rt1.2 Solvents: Methanol; 3 H,Reflux
  标题:Discovery And Sar Of A Novel Series Of Natriuretic Peptide Receptor-A (Npr-A) Agonists
  作者:Iwaki,Takehiko; Et Al
  参考文献:Bioorganic & Medicinal Chemistry Letters 日期:2017 卷标:27(21) 页码:4904-4907]
  
  16313-66-9 = 88145-89-5
  反应条件:1.1 Reagents: Triphenyl Phosphite,1,5-Diazabicyclo[4.3.0]Non-5-Ene Solvents: Acetonitrile; 1 H,Rt
  标题:Synthesis Of N-Unsubstituted And N3-Substituted Quinazoline-2,4(1H,3H)-Diones From O-Aminobenzamides And Co2 At Atmospheric Pressure And Room Temperature
  作者:Zhang,Lin; Et Al
  参考文献:Organic Letters 日期:2023 卷标:25(14) 页码:2471-2475]
  
  5794-88-7 + 590-28-3 = 88145-89-5
  反应条件:1.1 Reagents: Acetic Acid Solvents: Polyethylene Glycol; Rt -> 60 °C; 20 Min,50 - 60 °C
  标题:A Facile And Convenient Approach For The One-Pot Synthesis Of 2,4(1H,3H)-Quinazolinediones
  作者:Sharafi-Kolkeshvandi,Mahnaz; Et Al
  参考文献:Chinese Chemical Letters 日期:2012 卷标:23(4) 页码:431-433]
  
  3019-71-4 + 52727-57-8 = 88145-89-5
  反应条件:1.1 Solvents: Tetrahydrofuran; 2 H,Rt2.1 Reagents: Ammonia Solvents: Methanol; 2 H,Rt2.2 Solvents: Methanol; 3 H,Reflux
  标题:Discovery And Sar Of A Novel Series Of Natriuretic Peptide Receptor-A (Npr-A) Agonists
  作者:Iwaki,Takehiko; Et Al
  参考文献:Bioorganic & Medicinal Chemistry Letters 日期:2017 卷标:27(21) 页码:4904-4907]
  
  39263-32-6 = 88145-89-5 + 32084-59-6
  反应条件:1.1 Solvents: Dimethylformamide; Rt1.2 Catalysts: Zinc Chloride; 5 H,Rt -> 200 °C
  标题:A New And Facile Synthesis Of Quinazoline-2,4(1H,3H)-Diones
  作者:Li,Jiarong; Et Al
  参考文献:Organic Letters 日期:2009 卷标:11(6) 页码:1193-1196]
  
  39263-32-6 = 88145-89-5
  反应条件:1.1 Reagents: Potassium Carbonate Catalysts: 1H-Imidazolium,1,3-Bis[2,6-Bis(1-Methylethyl)Phenyl]-4,5-Dihydro-,Chloride (1:... Solvents: Dimethyl Sulfoxide; 8 H,0.1 Mpa,120 °C
  标题:Efficient Synthesis Of Quinazoline-2,4(1H,3H)-Diones From Co2 Catalyzed By N-Heterocyclic Carbene At Atmospheric Pressure
  作者:Xiao,Yunqing; Et Al
  参考文献:Rsc Advances 日期:2015 卷标:5(7) 页码:5032-5037]
  
  57-13-6 + 5794-88-7 = 88145-89-5
  反应条件:1.1 25 H,150 °C
  标题:Transition Metals In Organic Synthesis,Part 111: First Total Synthesis And Structural Revision Of Antipathine A
  作者:Berndt,Andreas; Et Al
  参考文献:Synlett 日期:2013 卷标:24(16) 页码:2102-2106]
  
  52727-57-8 + 57-13-6 = 88145-89-5
  反应条件:1.1 1.5 H,200 °C
  标题:Discovery Of Alogliptin: A Potent,Selective,Bioavailable,And Efficacious Inhibitor Of Dipeptidyl Peptidase Iv
  作者:Feng,Jun; Et Al
  参考文献:Journal Of Medicinal Chemistry 日期:2007 卷标:50(10) 页码:2297-2300]
  
  917-61-3 + 5794-88-7 = 88145-89-5
  反应条件:1.1 Reagents: Acetic Acid Solvents: Water; 35 °C; 30 Min,35 °C1.2 Reagents: Sodium Hydroxide; 35 °C; 35 °C -> 5 °C1.3 Reagents: Hydrochloric Acid Solvents: Water; Ph 4
  标题:Discovery Of 5-Phenyl-N-(Pyridin-2-Ylmethyl)-2-(Pyrimidin-5-Yl)Quinazolin-4-Amine As A Potent Ikur Inhibitor
  作者:Finlay,Heather J.; Et Al
  参考文献:Acs Medicinal Chemistry Letters 日期:2016 卷标:7(9) 页码:831-834]
  
  1352572-10-1 + 590-28-3 = 88145-89-5
  反应条件:1.1 Reagents: Acetic Acid Solvents: Polyethylene Glycol; 50 Min,50 - 60 °C
  标题:Condensation Reaction Of Ethyl 4-Oxo-4H-Benzo[d][1,3]Oxazine-2-Carboxylates With Potassium Cyanate: 2,4(1H,3H)-Quinazolinediones Synthesis
  作者:Nikpour,Farzad; Et Al
  参考文献:Heterocycles 日期:2012 卷标:85(11) 页码:2745-2748]
  
  5794-88-7 + 590-28-3 = 88145-89-5
  反应条件:1.1 Reagents: Acetic Acid Solvents: Water; Overnight,Rt1.2 Reagents: Sodium Hydroxide; 4 H,Rt1.3 Reagents: Hydrochloric Acid Solvents: Water; < Ph 1,Rt
  标题:Eco-Efficient One-Pot Synthesis Of Quinazoline-2,4(1H,3H)-Diones At Room Temperature In Water
  作者:Tian,Xin-Chuan; Et Al
  参考文献:Chemical & Pharmaceutical Bulletin 日期:2014 卷标:62(8) 页码:824-829]
  
  49681-96-1 = 88145-89-5
  反应条件:1.1 Reagents: Sulfuric Acid Solvents: Dimethyl Sulfoxide; 4 H,Rt
  标题:Oxidative Cyclocondensation Of Cyclic Thio(Seleno)Ureas. 4*. Electronic Effects Of The Substituents And The Medium
  作者:Mukarramov,N. I.; Et Al
  参考文献:Chemistry Of Heterocyclic Compounds (New York 日期:2006 卷标:42(4) 页码:540-545]
  
  5794-88-7 = 88145-89-5 [标题:Reaction Conditions
  标题:Synthesis And Pharmacological Study Of Prazosin Analogs
  作者:Volzhina,O. N.; Et Al
  参考文献:Khimiko-Farmatsevticheskii Zhurnal 日期:1987 卷标:21(7) 页码:802-7]
  
  3019-71-4 + 52727-57-8 = 88145-89-5
  反应条件:1.1 Solvents: Tetrahydrofuran; 2 H,Rt2.1 Reagents: Ammonia Solvents: Methanol; 2 H,Rt; 3 H,Reflux
  标题:Discovery And In Vivo Effects Of Novel Human Natriuretic Peptide Receptor A (Npr-A) Agonists With Improved Activity For Rat Npr-A
  作者:Iwaki,Takehiko; Et Al
  参考文献:Bioorganic & Medicinal Chemistry 日期:2017 卷标:25(24) 页码:6680-6694]
  
  540-72-7 + 5794-88-7 = 88145-89-5
  反应条件:1.1 Reagents: Hydrochloric Acid Solvents: O-Xylene,Water; Rt; 6 H,Reflux2.1 Reagents: Sulfuric Acid Solvents: Dimethyl Sulfoxide; 4 H,Rt
  标题:Oxidative Cyclocondensation Of Cyclic Thio(Seleno)Ureas. 4*. Electronic Effects Of The Substituents And The Medium
  作者:Mukarramov,N. I.; Et Al
  参考文献:Chemistry Of Heterocyclic Compounds (New York 日期:2006 卷标:42(4) 页码:540-545]
  
  87-48-9 = 88145-89-5
  反应条件:1.1 Reagents: Sodium Hydroxide Solvents: Water; Rt -> 80 °C1.2 Reagents: Hydrogen Peroxide Solvents: Water; 15 Min,80 °C; 1 H,80 °C; Cooled1.3 Reagents: Hydrochloric Acid Solvents: Water; Ph 4 - 52.1 Reagents: Acetic Acid Solvents: Water; 35 °C; 30 Min,35 °C2.2 Reagents: Sodium Hydroxide; 35 °C; 35 °C -> 5 °C2.3 Reagents: Hydrochloric Acid Solvents: Water; Ph 4
  标题:Discovery Of 5-Phenyl-N-(Pyridin-2-Ylmethyl)-2-(Pyrimidin-5-Yl)Quinazolin-4-Amine As A Potent Ikur Inhibitor
  作者:Finlay,Heather J.; Et Al
  参考文献:Acs Medicinal Chemistry Letters 日期:2016 卷标:7(9) 页码:831-834

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